NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3155	3.169	9.227	A	0.9597
3153	3.172	9.52	A	0.9597
3151	3.173	9.71	A	0.9597
3132	3.192	10.13	A	0.9597
3132	3.193	6.947	A	0.9597
3132	3.193	14.02	A	0.9597
3126	3.199	26.33	A	0.9597
3126	3.199	35.24	A	0.9597
3114	3.212	0.176	A	0.9597
3112	3.213	0.4578	A	0.9597
3111	3.214	7.524	A	0.9597
3110	3.215	17.86	A	0.9597
3108	3.218	3.363	A	0.9597
3107	3.218	0.3752	A	0.9597
3106	3.219	10.24	A	0.9597
3105	3.22	6.288	A	0.9597
3101	3.224	2.577	A	0.9597
3097	3.229	14.22	A	0.9597
3095	3.231	3.522	A	0.9597
3094	3.232	3.087	A	0.9597
3091	3.236	5.663	A	0.9597
3090	3.236	4.141	A	0.9597
3089	3.238	0.5448	A	0.9597
3088	3.238	3.017	A	0.9597
3087	3.239	1.112	A	0.9597
3084	3.242	0.0106	A	0.9597
3083	3.243	0.0182	A	0.9597
3077	3.249	0.2617	A	0.9597
1609	6.217	36.33	A	0.9691
1605	6.229	163.6	A	0.9691
1602	6.24	12.34	A	0.9691
1595	6.27	692.6	A	0.9691
1591	6.285	51.7	A	0.9691
1589	6.293	1473	A	0.9691
1587	6.303	55.37	A	0.9691
1585	6.307	632.5	A	0.9691
1580	6.328	559.4	A	0.9691
1573	6.356	231	A	0.9691
1567	6.38	230	A	0.9691
1561	6.405	452.6	A	0.9691
1560	6.412	31.63	A	0.9691
1555	6.43	19.25	A	0.9691
1543	6.481	22.26	A	0.9691
1537	6.506	331.7	A	0.9691
1526	6.551	69.81	A	0.9691
1513	6.609	32.16	A	0.9691
1505	6.646	47.67	A	0.9691
1500	6.666	7.96	A	0.9691
1497	6.68	3.678	A	0.9691
1494	6.692	39.3	A	0.9691
1485	6.735	265.8	A	0.9691
1478	6.765	72.38	A	0.9691
1469	6.807	195.8	A	0.9691
1465	6.828	59.24	A	0.9691
1458	6.86	35.2	A	0.9691
1455	6.873	130.7	A	0.9691
1453	6.884	21.03	A	0.9691
1447	6.909	16.03	A	0.9691
1440	6.946	33.43	A	0.9691
1437	6.959	102.5	A	0.9691
1431	6.987	163.2	A	0.9691
1428	7.005	71.06	A	0.9691
1418	7.053	82.59	A	0.9691
1414	7.072	24.58	A	0.9691
1403	7.125	97.09	A	0.9691
1394	7.176	10.43	A	0.9691
1388	7.203	131.5	A	0.9691
1377	7.261	306.1	A	0.9691
1367	7.316	13.21	A	0.9691
1365	7.325	2.921	A	0.9691
1362	7.343	457.9	A	0.9691
1355	7.379	2.121	A	0.9691
1352	7.397	9.588	A	0.9691
1346	7.432	39.03	A	0.9691
1340	7.462	126.7	A	0.9691
1336	7.484	85.84	A	0.9691
1331	7.51	249.6	A	0.9691
1327	7.537	95.28	A	0.9691
1325	7.546	333.8	A	0.9691
1323	7.561	201.7	A	0.9691
1318	7.585	28.15	A	0.9691
1313	7.616	60.06	A	0.9691
1310	7.635	366.4	A	0.9691
1299	7.697	300.8	A	0.9691
1296	7.716	103.4	A	0.9691
1291	7.744	396.6	A	0.9691
1281	7.807	178	A	0.9691
1270	7.875	622.6	A	0.9691
1264	7.914	160.7	A	0.9691
1257	7.957	126.5	A	0.9691
1253	7.982	315.2	A	0.9691
1249	8.008	550.5	A	0.9691
1246	8.025	219.6	A	0.9691
1238	8.077	109.7	A	0.9691
1234	8.101	208.4	A	0.9691
1219	8.202	3.428	A	0.9691
1217	8.215	170.7	A	0.9691
1210	8.262	46.43	A	0.9691
1209	8.272	108.3	A	0.9691
1196	8.364	78.68	A	0.9691
1186	8.435	86.04	A	0.9691
1181	8.467	31.75	A	0.9691
1178	8.492	32.38	A	0.9691
1171	8.537	8.877	A	0.9691
1170	8.544	93.01	A	0.9691
1152	8.678	21.97	A	0.9691
1136	8.804	7.281	A	0.9691
1131	8.844	16	A	0.9691
1119	8.936	21.47	A	0.9691
1111	8.999	51.72	A	0.9691
1106	9.042	10.22	A	0.9691
1105	9.049	6.929	A	0.9691
1098	9.105	35.76	A	0.9691
1097	9.115	68.42	A	0.9691
1090	9.174	35.88	A	0.9691
1077	9.284	7.346	A	0.9794
1072	9.33	36.88	A	0.9794
1065	9.387	22.7	A	0.9794
1059	9.439	30.31	A	0.9794
1056	9.473	75.23	A	0.9794
1036	9.649	42.74	A	0.9794
1028	9.729	41.47	A	0.9794
998	10.02	20.69	A	0.9794
996.2	10.04	20.08	A	0.9794
993.4	10.07	86.73	A	0.9794
992.8	10.07	0.4881	A	0.9794
990.6	10.09	0.2708	A	0.9794
985.7	10.15	30.67	A	0.9794
981.5	10.19	0.0883	A	0.9794
979.3	10.21	0.2767	A	0.9794
978.7	10.22	0.056	A	0.9794
970.7	10.3	0.0571	A	0.9794
970.5	10.3	0.0077	A	0.9794
945	10.58	0.966	A	0.9794
945	10.58	0.1483	A	0.9794
932.2	10.73	0.1453	A	0.9794
928.9	10.77	18.21	A	0.9794
911.4	10.97	0.4594	A	0.9794
911.1	10.98	0.3998	A	0.9794
899.4	11.12	3.477	A	0.9794
897.9	11.14	0.2007	A	0.9794
896.8	11.15	0.3923	A	0.9794
887.3	11.27	105.4	A	0.9794
865.6	11.55	6.178	A	0.9794
862.5	11.59	3.428	A	0.9794
860.9	11.62	0.1392	A	0.9794
860.4	11.62	1.063	A	0.9794
852.8	11.73	7.984	A	0.9794
845.9	11.82	6.672	A	0.9794
842.4	11.87	13.13	A	0.9794
839.9	11.91	28.81	A	0.9794
825.7	12.11	1.342	A	0.9794
809.3	12.36	0.9819	A	0.9794
808.9	12.36	0.6696	A	0.9794
805.8	12.41	2.897	A	0.9794
789.9	12.66	67.56	A	0.9794
788.6	12.68	37.04	A	0.9794
786.4	12.72	4.651	A	0.9794
782.9	12.77	27.8	A	0.9794
767.5	13.03	37.13	A	0.9794
763.9	13.09	40.64	A	0.9794
762.9	13.11	6.695	A	0.9794
761.4	13.13	28.53	A	0.9794
753.5	13.27	37.29	A	0.9794
744	13.44	42.59	A	0.9794
738.8	13.53	24.13	A	0.9794
729.4	13.71	12.9	A	0.9794
724.9	13.79	8.425	A	0.9794
718.6	13.92	5.729	A	0.9794
715.7	13.97	1.905	A	0.9794
713.1	14.02	1.095	A	0.9794
710.4	14.08	10.98	A	0.9794
707.2	14.14	43.64	A	0.9794
704.7	14.19	9.85	A	0.9794
699.7	14.29	92.1	A	0.9794
681.9	14.66	1.476	A	0.9794
681.1	14.68	2.268	A	0.9794
680.4	14.7	7.09	A	0.9794
675.9	14.79	2.052	A	0.9794
670.7	14.91	0.2551	A	0.9794
665.8	15.02	0.4993	A	0.9794
657.8	15.2	7.259	A	0.9794
651.9	15.34	5.197	A	0.9794
633.4	15.79	39.19	A	0.9794
626	15.97	22.24	A	0.9794
622.4	16.07	13.58	A	0.9794
619.7	16.14	10.05	A	0.9794
616.2	16.23	1.801	A	0.9794
612.1	16.34	18.34	A	0.9794
609.2	16.41	0.2635	A	0.9794
606	16.5	4.573	A	0.9794
599.4	16.68	2.203	A	0.9794
590.1	16.95	1.452	A	0.9794
577.8	17.31	0.7805	A	0.9794
572.3	17.47	27.89	A	0.9794
555.3	18.01	4.063	A	0.9794
549.7	18.19	3.54	A	0.9794
544.9	18.35	3.103	A	0.9794
539.6	18.53	0.4966	A	0.9794
536.3	18.65	1.193	A	0.9794
527.4	18.96	3.969	A	0.9794
521.6	19.17	0.2192	A	0.9794
518.1	19.3	0.4414	A	0.9794
509.9	19.61	0.8765	A	0.9794
502.3	19.91	0.174	A	0.9794
498.9	20.04	0.1497	A	0.9794
485.9	20.58	0.9559	A	0.9794
479.6	20.85	2.368	A	0.9794
470	21.28	5.9	A	0.9794
460.1	21.73	1.446	A	0.9794
446.6	22.39	0.0851	A	0.9794
439.8	22.74	13.77	A	0.9794
437.5	22.86	2.511	A	0.9794
432.8	23.1	4.703	A	0.9794
425.4	23.51	3.309	A	0.9794
424.6	23.55	2.911	A	0.9794
414.5	24.13	1.175	A	0.9794
405.6	24.66	1.387	A	0.9794
399.9	25	5.582	A	0.9794
391.5	25.54	1.948	A	0.9794
386.6	25.87	10.12	A	0.9794
383.9	26.05	11.61	A	0.9794
365.3	27.37	0.8755	A	0.9794
344.5	29.02	1.537	A	0.9794
330	30.3	4.579	A	0.9794
319.2	31.32	2.3	A	0.9794
317.5	31.49	0.0435	A	0.9794
302.3	33.08	1.378	A	0.9794
292.8	34.15	7.113	A	0.9794
288.6	34.66	2.771	A	0.9794
273.8	36.53	3.648	A	0.9794
262.6	38.08	9.904	A	0.9794
260.7	38.35	11.1	A	0.9794
257.5	38.84	8.958	A	0.9794
238	42.01	3.261	A	0.9794
214.8	46.56	2.597	A	0.9794
193.2	51.76	0.5735	A	0.9794
187.5	53.32	1.177	A	0.9794
185.1	54.03	2.324	A	0.9794
174.3	57.37	0.3549	A	0.9794
150.2	66.59	0.5948	A	0.9794
144.1	69.4	0.7985	A	0.9794
133.4	74.94	0.3701	A	0.9794
127.5	78.4	0.0374	A	0.9794
124.1	80.6	0.749	A	0.9794
112.2	89.17	0.3662	A	0.9794
111.4	89.81	1.991	A	0.9794
92.23	108.4	0.3627	A	0.9794
76.18	131.3	0.5907	A	0.9794
69.09	144.7	0.4184	A	0.9794
55.55	180	0.591	A	0.9794
54.46	183.6	0.1655	A	0.9794
50.29	198.9	0.9016	A	0.9794
36.47	274.2	0.3521	A	0.9794
20.69	483.2	0.0792	A	0.9794
18.64	536.4	0.0396	A	0.9794
9.745	1026	0.0089	A	0.9794
5.559	1799	0.1036	A	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

You are kindly asked to consider the following references for citation when using the database:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS